Molecular docking and dynamic simulation studies of terpenoid compounds against phosphatidylinositol-specific phospholipase C from Listeria monocytogenes
K. Deepasree, Subhashree Venugopal
Abstract
Listeriosis has emerged to be one of the life-threatening foodborne diseases worldwide, especially for immunocompromised individuals. The aim of this study was to develop a potential anti-bacterial drug with plant phytocompounds against phosphatidylinositol-specific phospholipase C from Listeria monocytogenes. A series of forty terpenoid compounds were selected based on Lipinski's rule of 5 and were subjected to molecular docking and dynamic simulation studies. From the results, Vouacapan was identified to be the promising compound out of the forty terpenoid compounds as it exhibited a good docking score of −7.7 kcal/mol and better stability with the protein in 100ns MD trajectory. Using MM/GBSA method, a total binding free energy value of −14.25 kcal/mol was observed for the Vouacapan-protein complex. The study offers a molecular level understanding of interactions of the selected compounds against the virulent protein.